6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine

C14H10INO5 — CID 60965780

IUPAC6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1Oc1ccccc1I)OCCO2
InChIInChI=1S/C14H10INO5/c15-9-3-1-2-4-11(9)21-12-8-14-13(19-5-6-20-14)7-10(12)16(17)18/h1-4,7-8H,5-6H2
InChIKeyZYFHZGTTWOSATL-UHFFFAOYSA-N
MW399.14 g/mol
LogP3.76
Rot. Bonds3

About 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine

6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 60965780) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID60965780
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1Oc1ccccc1I)OCCO2
InChIInChI=1S/C14H10INO5/c15-9-3-1-2-4-11(9)21-12-8-14-13(19-5-6-20-14)7-10(12)16(17)18/h1-4,7-8H,5-6H2
InChIKeyZYFHZGTTWOSATL-UHFFFAOYSA-N
XLogP3.76
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine (CID 60965780) is 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1cc2c(cc1Oc1ccccc1I)OCCO2.
What is the InChIKey of 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZYFHZGTTWOSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c15-9-3-1-2-4-11(9)21-12-8-14-13(19-5-6-20-14)7-10(12)16(17)18/h1-4,7-8H,5-6H2.
What are the key properties of 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine?
6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 399.14 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 60965780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).